3-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole

C28H25N3S2 — CID 19642969

About 3-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole

3-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 19642969) has the molecular formula C28H25N3S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is 3-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
• PubChem CID: 19642969
• Molecular Formula: C28H25N3S2
• Molecular Weight: 467.66 g/mol
• Exact Mass: 467.15
• IUPAC Name: 3-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
• SMILES: C=CCn1c(SCc2cccc3ccccc23)nnc1-c1csc(C)c1-c1ccc(C)cc1
• InChI: InChI=1S/C28H25N3S2/c1-4-16-31-27(25-18-32-20(3)26(25)22-14-12-19(2)13-15-22)29-30-28(31)33-17-23-10-7-9-21-8-5-6-11-24(21)23/h4-15,18H,1,16-17H2,2-3H3
• InChIKey: RVFZSUACSBCIRL-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.66
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?

The IUPAC name of 3-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole (CID 19642969) is 3-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole.

What is the SMILES notation for 3-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?

The canonical SMILES for 3-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2cccc3ccccc23)nnc1-c1csc(C)c1-c1ccc(C)cc1.

What is the InChIKey of 3-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?

The InChIKey is RVFZSUACSBCIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3S2/c1-4-16-31-27(25-18-32-20(3)26(25)22-14-12-19(2)13-15-22)29-30-28(31)33-17-23-10-7-9-21-8-5-6-11-24(21)23/h4-15,18H,1,16-17H2,2-3H3.

What are the key properties of 3-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?

3-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 467.66 g/mol, XLogP of 7.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 19642969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).